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CHEMDIV-ZINC03008020

MMsINC code: MMs00901334

Type: Ionized
Formula: C₂₅H₃₃N₄O+

SMILES:

O=C(NCC[NH+](CC(C)C)CC(C)C)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C25H32N4O/c1-18(2)16-29(17-19(3)4)14-13-27-25(30)22-15-24(20-9-11-26-12-10-20)28-23-8-6-5-7-21(22)23/h5-12,15,18-19H,13-14,16-17H2,1-4H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9286 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.566 g/mol	logS: -4.59159	SlogP: 3.2235	Reactive groups: 0

Topological Properties
Globularity: 0.0900599	Sterimol/B1: 2.44351	Sterimol/B2: 4.91946	Sterimol/B3: 7.01993
Sterimol/B4: 7.809	Sterimol/L: 18.3872

Surface and Volume Properties
Accessible surface: 745.823	Positive charged surface: 515.385	Negative charged surface: 222.139	Volume: 434
Hydrophobic surface: 590.65	Hydrophilic surface: 155.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00901333
CHEMDIV-ZINC03008020