MMsINC Database Search


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MMsINC code: MMs02201994

Type: Neutral
Formula: C₁₈H₂₇N₃

SMILES:

[nH]1cc(c2c1cccc2)CCCCCN1CCN(CC1)C

InChI:

InChI=1/C18H27N3/c1-20-11-13-21(14-12-20)10-6-2-3-7-16-15-19-18-9-5-4-8-17(16)18/h4-5,8-9,15,19H,2-3,6-7,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1369 kcal/mol

Physical Properties
Molecular Weight: 285.435 g/mol	logS: -2.57319	SlogP: 3.12807	Reactive groups: 0

Topological Properties
Globularity: 0.0453963	Sterimol/B1: 2.78222	Sterimol/B2: 3.08524	Sterimol/B3: 3.90184
Sterimol/B4: 5.67767	Sterimol/L: 18.4712

Surface and Volume Properties
Accessible surface: 592.43	Positive charged surface: 471.624	Negative charged surface: 116.529	Volume: 313.875
Hydrophobic surface: 541.508	Hydrophilic surface: 50.922

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

MMs02201995
NANOSIN-ZINC02030289