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MMsINC code: MMs00617941

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

Oc1ccc(cc1)-c1nc2n(c1)-c1c(N2CC[NH+](CC)CC)cccc1

InChI:

InChI=1/C21H24N4O/c1-3-23(4-2)13-14-24-19-7-5-6-8-20(19)25-15-18(22-21(24)25)16-9-11-17(26)12-10-16/h5-12,15,26H,3-4,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9092 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -4.97563	SlogP: 2.6211	Reactive groups: 0

Topological Properties
Globularity: 0.0455488	Sterimol/B1: 2.46083	Sterimol/B2: 3.84648	Sterimol/B3: 4.62378
Sterimol/B4: 9.95861	Sterimol/L: 16.7211

Surface and Volume Properties
Accessible surface: 637.109	Positive charged surface: 409.287	Negative charged surface: 227.822	Volume: 359.875
Hydrophobic surface: 497.918	Hydrophilic surface: 139.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00617940
CHEMBRIDGE-ZINC00448290