MMsINC Database Search


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MMsINC code: MMs00858751

Type: Neutral
Formula: C₂₇H₂₇N₃O₂

SMILES:

O(C)c1cc2c(n(c(C)c2C(=O)N2CCN(CC2)c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C27H27N3O2/c1-20-26(27(31)29-17-15-28(16-18-29)21-9-5-3-6-10-21)24-19-23(32-2)13-14-25(24)30(20)22-11-7-4-8-12-22/h3-14,19H,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.067 kcal/mol

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -5.66715	SlogP: 4.90992	Reactive groups: 0

Topological Properties
Globularity: 0.129311	Sterimol/B1: 1.969	Sterimol/B2: 4.0335	Sterimol/B3: 5.80778
Sterimol/B4: 10.6988	Sterimol/L: 18.6714

Surface and Volume Properties
Accessible surface: 716.503	Positive charged surface: 456.819	Negative charged surface: 256.665	Volume: 426.25
Hydrophobic surface: 664.424	Hydrophilic surface: 52.079

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.