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MMsINC code: MMs01028035

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H25N5O2/c1-16-23-26(21(28)19-8-5-11-25(16)19)15-20(27)22-18-9-12-24(13-10-18)14-17-6-3-2-4-7-17/h2-8,11,18H,9-10,12-15H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5663 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -3.05611	SlogP: 2.1726	Reactive groups: 0

Topological Properties
Globularity: 0.0527065	Sterimol/B1: 2.12231	Sterimol/B2: 3.15623	Sterimol/B3: 4.45353
Sterimol/B4: 7.91038	Sterimol/L: 19.4672

Surface and Volume Properties
Accessible surface: 675.541	Positive charged surface: 439.889	Negative charged surface: 235.651	Volume: 370.5
Hydrophobic surface: 549.722	Hydrophilic surface: 125.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01028036
CHEMDIV-ZINC06799583