MMsINC Database Search


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MMsINC code: MMs01142217

Type: Neutral
Formula: C₂₁H₃₀N₄O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(CCC)C(=O)N(C)C

InChI:

InChI=1/C21H30N4O2/c1-5-13-24(21(27)22(2)3)17-20(26)25(15-18-10-7-6-8-11-18)16-19-12-9-14-23(19)4/h6-12,14H,5,13,15-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.641 kcal/mol

Physical Properties
Molecular Weight: 370.497 g/mol	logS: -2.01386	SlogP: 3.8395	Reactive groups: 0

Topological Properties
Globularity: 0.0781776	Sterimol/B1: 2.63542	Sterimol/B2: 4.16255	Sterimol/B3: 4.91196
Sterimol/B4: 8.21499	Sterimol/L: 14.505

Surface and Volume Properties
Accessible surface: 632.797	Positive charged surface: 436.688	Negative charged surface: 196.109	Volume: 382.25
Hydrophobic surface: 532.602	Hydrophilic surface: 100.195

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: 1

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Ions/Tautomers related molecules: no related molecules available.