MMsINC Database Search


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MMsINC code: MMs00904313

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NC1CCCCC1C)c1cc2ncn(c2cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C23H27N3O/c1-3-17-8-11-19(12-9-17)26-15-24-21-14-18(10-13-22(21)26)23(27)25-20-7-5-4-6-16(20)2/h8-16,20H,3-7H2,1-2H3,(H,25,27)/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5738 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.33063	SlogP: 4.89637	Reactive groups: 0

Topological Properties
Globularity: 0.0588491	Sterimol/B1: 2.93569	Sterimol/B2: 4.03302	Sterimol/B3: 4.85376
Sterimol/B4: 7.0214	Sterimol/L: 18.6624

Surface and Volume Properties
Accessible surface: 652.265	Positive charged surface: 430.527	Negative charged surface: 221.737	Volume: 371.375
Hydrophobic surface: 554.043	Hydrophilic surface: 98.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.