MMsINC Database Search


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MMsINC code: MMs03628966

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)N1CCCN(CC1)Cc1ccncc1

InChI:

InChI=1/C21H23N3O2/c1-16-18-5-2-3-6-19(18)26-20(16)21(25)24-12-4-11-23(13-14-24)15-17-7-9-22-10-8-17/h2-3,5-10H,4,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.042 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.942	SlogP: 3.75072	Reactive groups: 0

Topological Properties
Globularity: 0.0713554	Sterimol/B1: 3.31816	Sterimol/B2: 3.71291	Sterimol/B3: 3.8097
Sterimol/B4: 7.87022	Sterimol/L: 14.7355

Surface and Volume Properties
Accessible surface: 586.531	Positive charged surface: 419.525	Negative charged surface: 161.234	Volume: 345.75
Hydrophobic surface: 539.449	Hydrophilic surface: 47.082

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03628967
PUBCHEM-ZINC06235786