MMsINC Database Search


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MMsINC code: MMs01808278

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O(C(C)C)c1ccc(cc1)-c1nc(N2CC(CCC2)C)c2c(n1)cccc2

InChI:

InChI=1/C23H27N3O/c1-16(2)27-19-12-10-18(11-13-19)22-24-21-9-5-4-8-20(21)23(25-22)26-14-6-7-17(3)15-26/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.395 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.71947	SlogP: 5.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0614769	Sterimol/B1: 2.17043	Sterimol/B2: 2.42555	Sterimol/B3: 6.08175
Sterimol/B4: 10.2406	Sterimol/L: 17.0181

Surface and Volume Properties
Accessible surface: 662.296	Positive charged surface: 441.848	Negative charged surface: 211.814	Volume: 373.375
Hydrophobic surface: 562.207	Hydrophilic surface: 100.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.