MMsINC Database Search


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MMsINC code: MMs03202913

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC)ccc2NCC(CCCC)CC

InChI:

InChI=1/C23H28N2O2/c1-4-6-9-15(5-2)14-25-19-13-12-18(24-3)20-21(19)23(27)17-11-8-7-10-16(17)22(20)26/h7-8,10-13,15,24-25H,4-6,9,14H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.48 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -6.26955	SlogP: 5.132	Reactive groups: 0

Topological Properties
Globularity: 0.0435842	Sterimol/B1: 2.42828	Sterimol/B2: 5.46803	Sterimol/B3: 6.19116
Sterimol/B4: 6.85565	Sterimol/L: 18.324

Surface and Volume Properties
Accessible surface: 654.777	Positive charged surface: 463.406	Negative charged surface: 191.371	Volume: 375.625
Hydrophobic surface: 545.343	Hydrophilic surface: 109.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.