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MMsINC code: MMs02507327

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1c2nc3c(cccc3C)c(N)c2ccc1

InChI:

InChI=1/C21H24N4O2/c1-14-4-2-5-15-18(22)16-6-3-7-17(20(16)24-19(14)15)21(26)23-8-9-25-10-12-27-13-11-25/h2-7H,8-13H2,1H3,(H2,22,24)(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.698 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.01256	SlogP: 0.92352	Reactive groups: 0

Topological Properties
Globularity: 0.0434142	Sterimol/B1: 2.81902	Sterimol/B2: 3.22528	Sterimol/B3: 4.11843
Sterimol/B4: 9.25932	Sterimol/L: 16.7813

Surface and Volume Properties
Accessible surface: 615.182	Positive charged surface: 440.665	Negative charged surface: 163.977	Volume: 360.125
Hydrophobic surface: 484.107	Hydrophilic surface: 131.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02507326
NCID-ZINC05848820