MMsINC Database Search


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MMsINC code: MMs00975523

Type: Neutral
Formula: C₂₈H₂₇N₃

SMILES:

n1n(c2c(cnc3c2cc(cc3)CC)c1-c1ccccc1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C28H27N3/c1-5-19-11-16-25-23(17-19)27-24(18-29-25)26(20-9-7-6-8-10-20)30-31(27)22-14-12-21(13-15-22)28(2,3)4/h6-18H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.237 kcal/mol

Physical Properties
Molecular Weight: 405.545 g/mol	logS: -9.37791	SlogP: 7.10057	Reactive groups: 0

Topological Properties
Globularity: 0.0532403	Sterimol/B1: 2.8213	Sterimol/B2: 3.26988	Sterimol/B3: 4.30631
Sterimol/B4: 9.29454	Sterimol/L: 17.5259

Surface and Volume Properties
Accessible surface: 678.348	Positive charged surface: 403.538	Negative charged surface: 265.863	Volume: 420.25
Hydrophobic surface: 576.214	Hydrophilic surface: 102.134

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.