MMsINC Database Search


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MMsINC code: MMs01136477

Type: Neutral
Formula: C₁₅H₂₅N₃O

SMILES:

O=C(N(Cc1n(ccc1)C)C1CC1)CNCCCC

InChI:

InChI=1/C15H25N3O/c1-3-4-9-16-11-15(19)18(13-7-8-13)12-14-6-5-10-17(14)2/h5-6,10,13,16H,3-4,7-9,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3535 kcal/mol

Physical Properties
Molecular Weight: 263.385 g/mol	logS: -1.27869	SlogP: 2.5314	Reactive groups: 0

Topological Properties
Globularity: 0.075178	Sterimol/B1: 3.33345	Sterimol/B2: 4.05671	Sterimol/B3: 4.61801
Sterimol/B4: 6.03691	Sterimol/L: 16.0279

Surface and Volume Properties
Accessible surface: 542.537	Positive charged surface: 407.486	Negative charged surface: 135.051	Volume: 287.5
Hydrophobic surface: 418.44	Hydrophilic surface: 124.097

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