MMsINC Database Search


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MMsINC code: MMs03699658

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC)c1cc2c([nH]cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.488 kcal/mol

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

Topological Properties
Globularity: 0.124915	Sterimol/B1: 2.10233	Sterimol/B2: 4.13206	Sterimol/B3: 4.72977
Sterimol/B4: 8.17628	Sterimol/L: 16.1481

Surface and Volume Properties
Accessible surface: 623.267	Positive charged surface: 437.162	Negative charged surface: 181.891	Volume: 343.75
Hydrophobic surface: 488.952	Hydrophilic surface: 134.315

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.