MMsINC Database Search


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MMsINC code: MMs01139126

Type: Neutral
Formula: C₂₃H₃₁N₅O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CCCC)CN(C(C)C)C(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C23H31N5O2/c1-5-6-14-27(16-21-8-7-13-26(21)4)22(29)17-28(18(2)3)23(30)25-20-11-9-19(15-24)10-12-20/h7-13,18H,5-6,14,16-17H2,1-4H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6599 kcal/mol

Physical Properties
Molecular Weight: 409.534 g/mol	logS: -3.69638	SlogP: 4.59358	Reactive groups: 0

Topological Properties
Globularity: 0.151818	Sterimol/B1: 2.17141	Sterimol/B2: 4.31264	Sterimol/B3: 5.36891
Sterimol/B4: 10.9344	Sterimol/L: 18.9757

Surface and Volume Properties
Accessible surface: 728.768	Positive charged surface: 472.827	Negative charged surface: 255.941	Volume: 421
Hydrophobic surface: 522.923	Hydrophilic surface: 205.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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.