MMsINC Database Search


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MMsINC code: MMs01164945

Type: Neutral
Formula: C₂₂H₃₂N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(C(C)C)C(=O)Nc1ccccc1C)C

InChI:

InChI=1/C22H32N4O3/c1-17(2)26(22(28)23-20-11-7-6-9-18(20)3)16-21(27)25(13-14-29-5)15-19-10-8-12-24(19)4/h6-12,17H,13-16H2,1-5H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9409 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -2.60436	SlogP: 3.87662	Reactive groups: 0

Topological Properties
Globularity: 0.136015	Sterimol/B1: 3.809	Sterimol/B2: 4.36141	Sterimol/B3: 4.67931
Sterimol/B4: 8.29715	Sterimol/L: 17.3111

Surface and Volume Properties
Accessible surface: 691.781	Positive charged surface: 491.209	Negative charged surface: 200.573	Volume: 412.75
Hydrophobic surface: 598.166	Hydrophilic surface: 93.615

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.