MMsINC Database Search


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MMsINC code: MMs01162277

Type: Neutral
Formula: C₂₃H₃₀N₄O₃

SMILES:

O1C(CN(CC1C)c1nc(nc2c1CN(CC2)C(=O)Cc1ccc(OC)cc1)C)C

InChI:

InChI=1/C23H30N4O3/c1-15-12-27(13-16(2)30-15)23-20-14-26(10-9-21(20)24-17(3)25-23)22(28)11-18-5-7-19(29-4)8-6-18/h5-8,15-16H,9-14H2,1-4H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.224 kcal/mol

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -3.72128	SlogP: 2.80096	Reactive groups: 0

Topological Properties
Globularity: 0.104568	Sterimol/B1: 2.50965	Sterimol/B2: 2.96898	Sterimol/B3: 6.10481
Sterimol/B4: 9.6704	Sterimol/L: 18.2928

Surface and Volume Properties
Accessible surface: 723.847	Positive charged surface: 542.744	Negative charged surface: 181.103	Volume: 407.125
Hydrophobic surface: 604.792	Hydrophilic surface: 119.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.