MMsINC Database Search


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MMsINC code: MMs03699665

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC)c1c2c([nH]cc2)ccc1

InChI:

InChI=1/C20H23N5O/c1-2-21-18-7-4-9-23-19(18)24-11-13-25(14-12-24)20(26)16-5-3-6-17-15(16)8-10-22-17/h3-10,21-22H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.725 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -2.7623	SlogP: 2.9571	Reactive groups: 0

Topological Properties
Globularity: 0.095189	Sterimol/B1: 2.04747	Sterimol/B2: 3.99384	Sterimol/B3: 4.33199
Sterimol/B4: 8.31236	Sterimol/L: 16.548

Surface and Volume Properties
Accessible surface: 622.88	Positive charged surface: 437.819	Negative charged surface: 180.678	Volume: 347.25
Hydrophobic surface: 493.851	Hydrophilic surface: 129.029

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