MMsINC Database Search


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MMsINC code: MMs01163840

Type: Neutral
Formula: C₂₂H₃₂N₄O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(CCCC)C(=O)NCC

InChI:

InChI=1/C22H32N4O2/c1-4-6-15-25(22(28)23-5-2)18-21(27)26(16-19-11-8-7-9-12-19)17-20-13-10-14-24(20)3/h7-14H,4-6,15-18H2,1-3H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6085 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -2.96228	SlogP: 4.2775	Reactive groups: 0

Topological Properties
Globularity: 0.0679171	Sterimol/B1: 3.2862	Sterimol/B2: 3.66624	Sterimol/B3: 4.30721
Sterimol/B4: 9.18915	Sterimol/L: 15.0492

Surface and Volume Properties
Accessible surface: 695.763	Positive charged surface: 469.633	Negative charged surface: 226.131	Volume: 403.875
Hydrophobic surface: 567.777	Hydrophilic surface: 127.986

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.