MMsINC Database Search


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MMsINC code: MMs03699648

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

Oc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NCC

InChI:

InChI=1/C20H23N5O2/c1-2-21-17-4-3-7-22-19(17)24-8-10-25(11-9-24)20(27)18-13-14-12-15(26)5-6-16(14)23-18/h3-7,12-13,21,23,26H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.672 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -2.55327	SlogP: 2.6627	Reactive groups: 0

Topological Properties
Globularity: 0.101083	Sterimol/B1: 2.1567	Sterimol/B2: 3.67338	Sterimol/B3: 4.98381
Sterimol/B4: 8.13489	Sterimol/L: 17.7402

Surface and Volume Properties
Accessible surface: 639.801	Positive charged surface: 451.242	Negative charged surface: 183.319	Volume: 350.125
Hydrophobic surface: 493.616	Hydrophilic surface: 146.185

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.