MMsINC Database Search


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MMsINC code: MMs00880007

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

o1nc(nc1-c1ccc(cc1)C1CCC(CC1)CCCCC)-c1ccncc1

InChI:

InChI=1/C24H29N3O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)24-26-23(27-28-24)21-14-16-25-17-15-21/h10-19H,2-9H2,1H3/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.597 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -10.3035	SlogP: 6.6527	Reactive groups: 0

Topological Properties
Globularity: 0.0336221	Sterimol/B1: 2.11526	Sterimol/B2: 3.28715	Sterimol/B3: 4.14518
Sterimol/B4: 10.0823	Sterimol/L: 19.9875

Surface and Volume Properties
Accessible surface: 695.97	Positive charged surface: 488.572	Negative charged surface: 207.398	Volume: 390.5
Hydrophobic surface: 607.272	Hydrophilic surface: 88.698

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.