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CHEMDIV-ZINC03056246

MMsINC code: MMs00908864

Type: Ionized
Formula: C₂₄H₃₁N₄O+

SMILES:

O=C(NCC[NH+](CC)CC)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C24H30N4O/c1-5-28(6-2)14-13-25-24(29)21-16-23(27-22-10-8-7-9-20(21)22)26-19-12-11-17(3)18(4)15-19/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,25,29)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5438 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.539 g/mol	logS: -5.52689	SlogP: 3.24974	Reactive groups: 0

Topological Properties
Globularity: 0.0245449	Sterimol/B1: 2.17964	Sterimol/B2: 2.66602	Sterimol/B3: 5.117
Sterimol/B4: 10.1683	Sterimol/L: 21.0762

Surface and Volume Properties
Accessible surface: 734.533	Positive charged surface: 488.801	Negative charged surface: 242.047	Volume: 418
Hydrophobic surface: 603.268	Hydrophilic surface: 131.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00908863
CHEMDIV-ZINC03056246