MMsINC Database Search


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MMsINC code: MMs01066668

Type: Neutral
Formula: C₂₄H₂₇N₃O

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1[nH]nc(c1)-c1ccc(cc1)CC

InChI:

InChI=1/C24H27N3O/c1-2-18-8-10-21(11-9-18)22-17-23(26-25-22)24(28)27-14-12-20(13-15-27)16-19-6-4-3-5-7-19/h3-11,17,20H,2,12-16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7464 kcal/mol

Physical Properties
Molecular Weight: 373.5 g/mol	logS: -6.16983	SlogP: 4.73394	Reactive groups: 0

Topological Properties
Globularity: 0.0326261	Sterimol/B1: 3.06416	Sterimol/B2: 3.83265	Sterimol/B3: 5.13051
Sterimol/B4: 5.95718	Sterimol/L: 21.2602

Surface and Volume Properties
Accessible surface: 681.39	Positive charged surface: 430.337	Negative charged surface: 251.053	Volume: 384.5
Hydrophobic surface: 572.478	Hydrophilic surface: 108.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.