MMsINC Database Search


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MMsINC code: MMs02612382

Type: Neutral
Formula: C₂₇H₂₅N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C27H25N3O2/c31-26(23-12-11-20-13-14-28-24(20)19-23)29-15-17-30(18-16-29)27(32)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,25,28H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.26 kcal/mol

Physical Properties
Molecular Weight: 423.516 g/mol	logS: -5.40217	SlogP: 4.2844	Reactive groups: 0

Topological Properties
Globularity: 0.131301	Sterimol/B1: 2.47632	Sterimol/B2: 3.01338	Sterimol/B3: 7.06902
Sterimol/B4: 8.40242	Sterimol/L: 18.299

Surface and Volume Properties
Accessible surface: 701.991	Positive charged surface: 421.024	Negative charged surface: 275.806	Volume: 416.625
Hydrophobic surface: 597.859	Hydrophilic surface: 104.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.