MMsINC Database Search


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MMsINC code: MMs01797091

Type: Neutral
Formula: C₂₅H₂₇NO₃

SMILES:

O1c2c(C3=C(CCCC3)C1=O)cc1c(OCN(C1)c1ccc(cc1)C(C)C)c2C

InChI:

InChI=1/C25H27NO3/c1-15(2)17-8-10-19(11-9-17)26-13-18-12-22-20-6-4-5-7-21(20)25(27)29-24(22)16(3)23(18)28-14-26/h8-12,15H,4-7,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.779 kcal/mol

Physical Properties
Molecular Weight: 389.495 g/mol	logS: -7.31161	SlogP: 5.98792	Reactive groups: 0

Topological Properties
Globularity: 0.0249279	Sterimol/B1: 1.99254	Sterimol/B2: 3.43998	Sterimol/B3: 3.58436
Sterimol/B4: 9.46452	Sterimol/L: 18.7511

Surface and Volume Properties
Accessible surface: 665.729	Positive charged surface: 461.616	Negative charged surface: 204.113	Volume: 384.25
Hydrophobic surface: 548.607	Hydrophilic surface: 117.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.